Molecule

ID:1774

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃O₉P
Molecular Mass
260.135781
Exact Mass
260.02971863
Charge
0
InChI
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1
InChIKey
NBSCHQHZLSJFNQ-QYESYBIKSA-N
Canonic Smiles
O[C@H]1O[C@@H](COP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2229363
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.498048
LogD (pH = 7.4)
-6.5882425
Log P
-3.0561051
Molar Refractivity
46.7963
Polarizability
19.793747
Polar Surface Area
156.91
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.06
LOG S
-0.92
Solubility (Water)
3.14e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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